3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline

• ChemBase ID: 308604
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c1(nn(nn1)CC)c1cc(N)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)N
• InChI: InChI=1S/C9H11N5/c1-2-14-12-9(11-13-14)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
• InChIKey: BZIHYVZIYILZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)aniline
• IUPAC Traditional name: 3-(2-ethyl-1,2,3,4-tetrazol-5-yl)aniline
• Synonyms: 3-(2-ethyl-2H-tetrazol-5-yl)aniline

Database IDs

• CAS Number: 1082766-28-6
• MDL Number: MFCD11505303

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7550056
• LogD (pH = 7.4): 1.7572455
• Log P: 1.7572742
• Molar Refractivity: 78.0852 cm^3
• Polarizability: 20.399849 Å^3
• Polar Surface Area: 69.62 Å^2